2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole

C18H22N3O5S2+ — CID 21295998

IUPAC2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
SMILESCCOc1c(C)c[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSS(=O)(=O)O)c1C
InChIInChI=1S/C18H21N3O5S2/c1-5-26-17-11(2)9-21(16(12(17)3)10-27-28(22,23)24)18-19-14-7-6-13(25-4)8-15(14)20-18/h6-9H,5,10H2,1-4H3,(H-,19,20,22,23,24)/p+1
InChIKeyUTWJBTFWRVGDLN-UHFFFAOYSA-O
MW424.52 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole

2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole (PubChem CID 21295998) has the molecular formula C18H22N3O5S2+ and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
PubChem CID21295998
Molecular FormulaC18H22N3O5S2+
Molecular Weight424.52 g/mol
Exact Mass424.10
IUPAC Name2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
SMILESCCOc1c(C)c[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSS(=O)(=O)O)c1C
InChIInChI=1S/C18H21N3O5S2/c1-5-26-17-11(2)9-21(16(12(17)3)10-27-28(22,23)24)18-19-14-7-6-13(25-4)8-15(14)20-18/h6-9H,5,10H2,1-4H3,(H-,19,20,22,23,24)/p+1
InChIKeyUTWJBTFWRVGDLN-UHFFFAOYSA-O
XLogP2.90
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-methoxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethylpyridin-1-ium-2-yl]methyldisulfanyl]ethanol chloride
CID 10575173
2-(2-hydroxysulfanyl-4-methoxy-3,5-dimethylpyridin-1-ium-1-yl)-6-methoxy-1H-benzimidazole
CID 156613626
2-[4-methoxy-3-methyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazole
CID 21295877
2-[2-(1-hydroxy-4-methoxy-3,5-dimethylpyridin-1-ium-2-yl)ethylsulfinyl]-6-methoxy-1H-benzimidazole
CID 123428255
2-[4-ethyl-2-(hydroxysulfanylmethyl)-3,5,6-trimethylpyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole
CID 123554060
6-[4-methoxy-3,5-dimethyl-2-[(propyldisulfanyl)methyl]pyridin-1-ium-1-yl]-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 21296057
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
CID 79004757
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
2-[(6-ethoxy-1H-benzimidazol-2-yl)methylsulfonyl]acetic acid
CID 82337205
3,7-dimethoxy-1H-quinoxalin-2-one
CID 130182707
6-[(ethyldisulfanyl)methyl]-1-(6-methoxy-1H-benzimidazol-2-yl)-3,5-dimethyl-3H-pyridin-1-ium-4-one
CID 21295997
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole (CID 21295998) is 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole is CCOc1c(C)c[n+](-c2nc3ccc(OC)cc3[nH]2)c(CSS(=O)(=O)O)c1C.
What is the InChIKey of 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
The InChIKey is UTWJBTFWRVGDLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O5S2/c1-5-26-17-11(2)9-21(16(12(17)3)10-27-28(22,23)24)18-19-14-7-6-13(25-4)8-15(14)20-18/h6-9H,5,10H2,1-4H3,(H-,19,20,22,23,24)/p+1.
What are the key properties of 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole?
2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole has a molecular weight of 424.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3,5-dimethyl-2-(sulfosulfanylmethyl)pyridin-1-ium-1-yl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 21295998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).